opls-aa

Here are 4 public repositories matching this topic...

Isra3l / ligpargen

molecular-dynamics molecular-dynamics-simulation monte-carlo-simulation opls alchemical-free-energy-calculations opls-aa cm1a

Updated Oct 15, 2024
Python

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

molecular-dynamics openmm molecular-simulation thermodynamics lammps charmm force-field namd gromacs tinker opls-aa

Updated Aug 2, 2018

leelasd / ligpargen

Star

A repository for tutorials and FAQ's about LigParGen

molecular-dynamics-simulation force-field ligpargen-server opls-aa

Updated Aug 12, 2018
Python

leelasd / LigParGen-CommandFiles

Star

Command files needed to install LigParGen locally

boss molecular-dynamics-simulation force-field ligpargen-server opls-aa

Updated Nov 28, 2017

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